Elastic, thermodynamic, electronic and optical properties of U2Ti

An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and other moduli calculated for the first time shows large anisotropy on elasticity and brittle behavior. A quasi-harmonic Debye model, which considers the vibrational contribution to the total free energy of the system, has been used to investigate the finite-temperature and finite-pressure thermodynamic properties of U2Ti. The electronic band structure reveals metallic conductivity and the major contribution comes from U-5f states. By analyzing the optical spectra, the origin of the various structures is also explained in terms of the calculated electronic structure. Further the reflectivity spectrum shows that the material is a perfect reflector within the energy range 8–12.5 eV.

► Elastic, finite-T, P thermodynamic and optical properties of U2Ti for the first time. ► Variation of ΘD(T, P) reveals the changeable vibration frequency of atoms in U2Ti. ► TEC(T, P) behavior and heat capacities with phonon thermal softening. ► Band structure shows metallic conductivity with major contribution from U-5f states. ► Reflectivity spectrum shows U2Ti as an excellent reflector between 8 and 12.5 eV.